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1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 23 3 24 25 26 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 6.9817 8.424 2.4161 -3.5502 1.1591 -4.7266 -0.6112 -4.8657 1.6092 -3.5131 -2.5061 -2.9024 -1.1389 -1.5199 -5.3342 -4.4302 0.7191 -3.9592 -6.6319 -5.698 -6.4036 1.6917 2.8048 1.7967 2.8402 4.2336 1.2765 1.216 4.9011 4.8491 0.8715 6.1976 6.1454 -0.3598 6.8197 -1.5712 -0.3109 -2.7418 -1.4815 -2.6969 -2.3049 -2.8299 -2.7043 -3.5446 -0.5011 -1.1967 -1.1118 -1.6175 -4.6828 -5.5999 -4.0651 -3.721 1.0964 0.6934 -7.0422 -7.3799 -6.3817 -5.4487 -7.3597 -5.7918 2.6698 1.4566 0.8111 2.0941 3.023 3.6489 -5.2427 -5.234 2.079 0.3367 0.3532 1.0944 4.4188 4.3669 6.6154 -1.6147 0.6312 -3.6882 -1.4467 -3.6083 1.0128 2.0009 -0.2207 3.9373 -3.0255 1.3705 2.2755 4.1693 -2.3919 2.182 1.5125 2.36 2.2058 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1.828 1.6712 3.1848 -1.7888 2.4927 2.4017 -0.6917 -0.1051 -0.0471 0.5362 0.566 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01437ED000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.4376 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18337105645192716079 10815517 723 18269549606187692015 10951579 204 18339941406034728918 11050421 43 18190186857607516227 11093857 5 18338528425960273611 11136131 41 18188762839029585994 11434127 23 18131351903904301276 11513181 2 18130222658481854967 11991303 11 18261683610357018774 12156800 1 18123500372868814710 12166972 35 8573842707000175372 12677640 9 18124879221535012119 13590594 115 17903359556486029522 1361 2 18338237068669938579 14068700 686 18190741925404483477 14294032 229 18261104172087717852 14394314 77 18343304756681386289 14904385 31 18408612465614703251 15001296 14 18118961631819540628 15276724 80 18051700133946534356 15297060 5 18202567306479415843 15320467 1 18410574028745066151 15361156 5 17987231325749925516 15400415 2 18266456495158611429 15538507 32 18268710691643117625 15890870 6 18335975450677592031 15968369 153 17841986981712037364 16112460 7 18272656709798826819 16990350 14 18265612091761293074 18365409 1 18411701027625148725 19311894 1 18121496018864086643 20764821 26 18050283670548400183 21133410 127 17826235082018178924 21133410 38 18128256693500109587 21133410 90 17416409990054589579 21859007 373 18129655448062949362 3383291 50 18339361980581685915 4403749 210 18335411370435822925 4461854 278 18338813290056870251 463206 1 18193273212215143665 5265222 85 18411984684567317941 6700243 42 17550143632323014126 9658208 31 18342455946557457056 9961470 85 17981313805856632745 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 789.39 16.98 6.97 1.63 18.58 8.38 0.11 -12.78 0.3 -9.5 0.53 1.45 -0.32 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1667.345 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 441 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 108 192 241 205 270 211 231 225 284 226 69 196 14 91 26 279 223 171 235 120 102 259 175 236 244 204 207 186 285 274 202 253 88 117 271 209 164 70 126 240 87 106 221 46 78 132 238 260 266 190 227 212 138 267 283 144 131 8 134 104 263 173 40 224 92 84 3 249 214 169 265 203 98 177 80 156 252 67 82 237 234 114 193 23 146 123 122 25 178 189 43 229 222 261 145 268 137 165 35 159 264 262 66 168 121 176 16 257 135 30 181 230 33 188 269 56 248 116 206 53 245 228 42 47 77 130 29 172 254 63 197 183 148 272 208 38 179 275 247 286 174 163 72 251 71 201 239 136 28 100 273 64 167 90 115 287 153 216 185 54 281 162 142 219 99 61 2 20 184 96 158 282 81 49 160 191 6 198 85 250 107 13 55 17 57 143 39 79 288 200 220 118 75 109 124 246 89 93 76 18 113 44 151 86 94 258 119 111 150 4 60 280 170 24 182 133 45 276 83 149 97 194 68 9 48 12 129 154 147 161 213 95 139 242 36 233 243 105 112 101 199 127 65 255 59 210 166 51 21 195 32 155 277 19 152 41 73 15 58 11 128 52 27 50 22 5 103 110 217 34 157 10 187 74 7 62 125 256 215 278 180 232 31 37 140 141 218 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.18 10 0.33 13 0.27 14 0.27 15 0.27 16 0.27 17 0.27 18 0.57 2 -0.18 23 0.42 25 0.3 26 -0.14 27 0.3 28 0.28 29 -0.15 3 -0.56 30 -0.15 31 0.54 32 0.18 33 -0.15 34 0.09 35 0.18 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 5 -0.57 6 -0.81 67 0.37 68 0.37 7 -0.81 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.8 80 0.15 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 6 26 29 30 32 33 35 rings 6 3 9 23 25 27 28 rings 6 34 36 37 38 39 40 rings 6 6 15 16 19 20 21 rings 6 7 10 11 12 13 14 rings 40 1 0 1 0 0 0 0 1 2